CID 158203411

C108H111BBr3ClF6N30O15S15 — CID 158203411

IUPAC—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C28H22BrF2N9O3.C22H21FN6O3.C21H29BN2O5.C18H13FN6O3.C10H11BrFN3O.C7H4BrFN4.2CH4.ClH.S5.S4.S3.S2.H2S/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24;1-13(30)20-17-7-14(15-8-26-29(11-15)21-24-9-16(23)10-25-21)5-6-18(17)28(27-20)12-19(31)32-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-8H,9H2,1H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H;2*1H4;1H;;;;;1H2/t18-,22+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyCBFFPUDNCLEUTQ-LHZRPJKFSA-N
MW2950.24 g/mol
LogP16.92
Rot. Bonds24

About CID 158203411

CID 158203411 (PubChem CID 158203411) has the molecular formula C108H111BBr3ClF6N30O15S15 and a molecular weight of 2950.24 g/mol.

Molecular Properties

Compound NameCID 158203411
PubChem CID158203411
Molecular FormulaC108H111BBr3ClF6N30O15S15
Molecular Weight2950.24 g/mol
Exact Mass2944.19
IUPAC Name—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C28H22BrF2N9O3.C22H21FN6O3.C21H29BN2O5.C18H13FN6O3.C10H11BrFN3O.C7H4BrFN4.2CH4.ClH.S5.S4.S3.S2.H2S/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24;1-13(30)20-17-7-14(15-8-26-29(11-15)21-24-9-16(23)10-25-21)5-6-18(17)28(27-20)12-19(31)32-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-8H,9H2,1H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H;2*1H4;1H;;;;;1H2/t18-,22+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyCBFFPUDNCLEUTQ-LHZRPJKFSA-N
XLogP16.92
TPSA538.64 Ų
H-Bond Donors4
H-Bond Acceptors49
Rotatable Bonds24
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002950.24
LogP ≤ 516.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158203411?
The IUPAC name of CID 158203411 (CID 158203411) is not available.
What is the SMILES notation for CID 158203411?
The canonical SMILES for CID 158203411 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158203411?
The InChIKey is CBFFPUDNCLEUTQ-LHZRPJKFSA-N. The full InChI is InChI=1S/C28H22BrF2N9O3.C22H21FN6O3.C21H29BN2O5.C18H13FN6O3.C10H11BrFN3O.C7H4BrFN4.2CH4.ClH.S5.S4.S3.S2.H2S/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24;1-13(30)20-17-7-14(15-8-26-29(11-15)21-24-9-16(23)10-25-21)5-6-18(17)28(27-20)12-19(31)32-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-8H,9H2,1H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H;2*1H4;1H;;;;;1H2/t18-,22+;;;;6-,7+;;;;;;;;;/m1...1........./s1.
What are the key properties of CID 158203411?
CID 158203411 has a molecular weight of 2950.24 g/mol, XLogP of 16.92, 24 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158203411 is sourced from PubChem (CID 158203411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).